CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102047_s0_p7 (2212)

Formula C₂₁H₂₆N₅O₂

MW 380.47

InChIKey BFEVMCZTMCQMQX-VFUCMUKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.994

PSA 83.74

MR 112.155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.64534

PM7_Total_Energy_ev -4443.98897

PM7_Electronic_Energy_ev -37228.30838

PM7_Dipole_Debye 18.42466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 412.75

PM7_COSMO_Volue_cubic_ang 480.46

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 6.505

PM7_Global_Hardness_ev 3.2525

PM7_Global_Softness_ev 0.3074558032282859

PM7_Chemical_Potential_ev -7.2135

PM7_Electronigativity_ev 7.2135

PM7_Back_Donation_Energy_ev -0.813125

PM7_Electrophilicity_ev 7.99916714066103

OPENEYE_Name [(2~{R})-3-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1ccccc1)O)C

InChI 1/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)/p+1/fC21H26N5O2/h23-24,26H/q+1

InChI_3D 1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,19,20,12,13,21,14,15,16,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10;;;;;;s19s20;s11d16;d15s16;s12s15;s13s16;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;-.6481,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates CHEMBL102047_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.sdf

Formula	C₂₁H₂₆N₅O₂
MW	380.47
InChIKey	BFEVMCZTMCQMQX-VFUCMUKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.994
PSA	83.74
MR	112.155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.64534
PM7_Total_Energy_ev	-4443.98897
PM7_Electronic_Energy_ev	-37228.30838
PM7_Dipole_Debye	18.42466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	412.75
PM7_COSMO_Volue_cubic_ang	480.46
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	6.505
PM7_Global_Hardness_ev	3.2525
PM7_Global_Softness_ev	0.3074558032282859
PM7_Chemical_Potential_ev	-7.2135
PM7_Electronigativity_ev	7.2135
PM7_Back_Donation_Energy_ev	-0.813125
PM7_Electrophilicity_ev	7.99916714066103
OPENEYE_Name	[(2~{R})-3-[4-[(4-anilinopyrimidin-2-yl)amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)Nc2ccnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1ccccc1)O)C
InChI	1/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)/p+1/fC21H26N5O2/h23-24,26H/q+1
InChI_3D	1S/C21H25N5O2/c1-26(2)14-18(27)15-28-19-10-8-17(9-11-19)24-21-22-13-12-20(25-21)23-16-6-4-3-5-7-16/h3-13,18,27H,14-15H2,1-2H3,(H2,22,23,24,25)/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,11,19,20,12,13,21,14,15,16,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s8d9;s10;;;;;;s19s20;s11d16;d15s16;s12s15;s13s16;s17s18s19;s21;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:-2.3892,-3.3778,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;;0,1.0051,0;-.6481,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-2.8222,-3.6278,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;-1.5231,-1.3752,0;-.2218,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4327,-.2506,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;1.3004,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	CHEMBL102047_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102047_s0_p7.sdf